First-principles study of diffusion of zinc vacancies and interstitials in ZnO

Huang, Guo Jie; Wang, Chong-Yu; Wang, Jian-Tao

doi:10.1016/j.ssc.2008.11.016

Cited by 48 publications

(38 citation statements)

References 28 publications

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“…The calculated lattice constants and band gap for the wurtzite ZnO are in good agreement with the known experimental measurements, as summarized in table I. Comprehensive studies of intrinsic vacancy and interstitial structures 59,60 in ZnO has been done in the past. In the following discussion we analyze the defect structures predicted using the automated defect framework and compare our results with the existing literature.…”

Section: B Zinc Oxidesupporting

confidence: 81%

A computational framework for automation of point defect calculations

Goyal

Gorai

Peng

et al. 2017

Computational Materials Science

182

164

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A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. The package provides the capability to compute widelyaccepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

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Section: B Zinc Oxidesupporting

confidence: 81%

A computational framework for automation of point defect calculations

Goyal

Gorai

Peng

et al. 2017

Computational Materials Science

182

164

View full text Add to dashboard Cite

show abstract

“…An extended discussion of experimental investigations of the interaction of polar “outer” surfaces of ZnO with either H or O has already been described in the early literature 39, whereas first‐principle studies 40, 41 of the diffusion of either V Zn and Zn i or V O and O i in ZnO have been published only recently. If and how such results can be helpful to clarify the mechanism which results in the formation of larger open volume defects of uniform size, as detected here, remains to be discovered from further extensive research.…”

Section: Resultsmentioning

confidence: 99%

Structural characterization of H plasma‐doped ZnO single crystals by positron annihilation spectroscopies

Anwand

Bräuer

Cowan

et al. 2010

Physica Status Solidi (a)

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Nominally undoped, hydrothermally grown ZnO single crystals have been investigated before and after exposure to remote H plasma. Structural characterizations have been made by various positron annihilation spectroscopies (continuous and pulsed slow positron beams, conventional lifetime). The content of bound hydrogen (H‐b) before and after the remote H plasma treatment at the polished side of the crystals was determined at depths of 100 and 600 nm, respectively, using nuclear reaction analysis. At a depth of 100 nm, H‐b increased from (11.8 ± 2.5) to (48.7 ± 7.6) × 1019 cm−3 after remote H plasma treatment, whereas at 600 nm no change in H‐b was observed.

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“…79 Interstitial defects have been reported to exhibit low diffusion barriers in ZnO. 67,80 As a result, fast curing of oxygen intersti-tials, which may have formed directly after laser treatment, is likely, especially at ZnO-AuNP interfaces. Note that we collected PL data weeks after we laser processed our materials.…”

Section: Zno Materialsmentioning

confidence: 99%

Mechanism of Laser-Induced Bulk and Surface Defect Generation in ZnO and TiO₂ Nanoparticles: Effect on Photoelectrochemical Performance

Lau

Reichenberger

Haxhiaj

et al. 2018

ACS Appl. Energy Mater.

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Laser processing of neat and gold-nanoparticle-functionalized ZnO and TiO2 nanoparticles by nanosecond-355-nm or picosecond-532-nm light enabled control of photocurrent generation under simulated sunlight irradiation in neutral aqueous electrolytes. We obtained more than twofold enhanced photoelectrochemical performance of TiO2 nanoparticles upon irradiation by picosecond-532-nm pulses that healed defects. Laser processing and gold nanoparticle functionalization of ZnO and TiO2 nanomaterials resulted in color changes that did not originate from optical bandgaps or crystal structures. Two-dimensional photoluminescence data allowed us to differentiate and quantify surface and bulk defects that play a critical yet oft-underappreciated role for photoelectrochemical performance as sites for detrimental carrier recombination. We developed a detailed mechanistic model of how surface and bulk defects were generated as a function of laser processing parameters and obtained key insights on how these defects affected photocurrent production. The controlled healing of defects by pulsed-laser processing may be useful in the design of solar fuels materials. Pulsed lasers are powerful tools for the time-efficient preparation and/or modification of functional materials. 14-21 Recent investigations have shown that laser-modified TiO2 particles can be used to improve the light-driven water splitting to form hydrogen 22 or

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First-principles study of diffusion of zinc vacancies and interstitials in ZnO

Cited by 48 publications

References 28 publications

A computational framework for automation of point defect calculations

A computational framework for automation of point defect calculations

Structural characterization of H plasma‐doped ZnO single crystals by positron annihilation spectroscopies

Mechanism of Laser-Induced Bulk and Surface Defect Generation in ZnO and TiO₂ Nanoparticles: Effect on Photoelectrochemical Performance

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First-principles study of diffusion of zinc vacancies and interstitials in ZnO

Cited by 48 publications

References 28 publications

A computational framework for automation of point defect calculations

A computational framework for automation of point defect calculations

Structural characterization of H plasma‐doped ZnO single crystals by positron annihilation spectroscopies

Mechanism of Laser-Induced Bulk and Surface Defect Generation in ZnO and TiO2 Nanoparticles: Effect on Photoelectrochemical Performance

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Mechanism of Laser-Induced Bulk and Surface Defect Generation in ZnO and TiO₂ Nanoparticles: Effect on Photoelectrochemical Performance